3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine

C17H29NO2 — CID 79495019

IUPAC3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine
SMILESCCNC(Cc1cc(C)ccc1C)C(OCC)OCC
InChIInChI=1S/C17H29NO2/c1-6-18-16(17(19-7-2)20-8-3)12-15-11-13(4)9-10-14(15)5/h9-11,16-18H,6-8,12H2,1-5H3
InChIKeyCCYKZCMYZFHUIH-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.22
Rot. Bonds9

About 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine

3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine (PubChem CID 79495019) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine
PubChem CID79495019
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine
SMILESCCNC(Cc1cc(C)ccc1C)C(OCC)OCC
InChIInChI=1S/C17H29NO2/c1-6-18-16(17(19-7-2)20-8-3)12-15-11-13(4)9-10-14(15)5/h9-11,16-18H,6-8,12H2,1-5H3
InChIKeyCCYKZCMYZFHUIH-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethylphenyl)-1,1-diethoxypropan-2-ol
CID 79496432
1,1-diethoxy-N-ethyl-3-(4-fluoro-2-methylphenyl)propan-2-amine
CID 114348126
1-(2,5-dimethylphenyl)-N-ethyl-3-propylhexan-2-amine
CID 82987222
3-(2,4-dichlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495499
3-(2,4-difluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496290
3-ethoxy-N-ethyl-1-(2-methoxy-5-methylphenyl)butan-2-amine
CID 64532794
1-(2,5-dimethylphenyl)-N-ethylpentan-2-amine
CID 61482090
1-(2-chloro-4-methylphenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 106868795
3-(4-chlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496291
1-(2,5-dimethylphenyl)-N-ethyl-5-methoxypentan-2-amine
CID 65092524
1-(2,5-dimethylphenyl)-N-ethyl-3-phenylpropan-2-amine
CID 61482245
1-(2,5-dimethylphenyl)-3-methoxy-N-methylpentan-2-amine
CID 116715583

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
The IUPAC name of 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine (CID 79495019) is 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine is CCNC(Cc1cc(C)ccc1C)C(OCC)OCC.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
The InChIKey is CCYKZCMYZFHUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-18-16(17(19-7-2)20-8-3)12-15-11-13(4)9-10-14(15)5/h9-11,16-18H,6-8,12H2,1-5H3.
What are the key properties of 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine?
3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine has a molecular weight of 279.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1,1-diethoxy-N-ethylpropan-2-amine is sourced from PubChem (CID 79495019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).